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PUBCHEM-ZINC05726311

 MMsINC code: MMs03360579
Type: Neutral
Formula: C24H32O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(C=C(OC(=O)C)CC1)=CC3)C
InChI:   InChI=1/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4,14,18-20H,5-13H2,1-3H3/t18-,19+,20-,22-,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.35611  SlogP: 5.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728739  Sterimol/B1: 3.58024  Sterimol/B2: 3.77809  Sterimol/B3: 3.94024
  Sterimol/B4: 5.02317  Sterimol/L: 18.3298 
 
 Surface and Volume Properties
  Accessible surface: 606.789  Positive charged surface: 401.011  Negative charged surface: 205.777  Volume: 378.875
  Hydrophobic surface: 470.96  Hydrophilic surface: 135.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.